skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Deep donor state of the copper acceptor as a source of green luminescence in ZnO

Abstract

Copper impurities have long been linked with green luminescence (GL) in ZnO. Copper is known to introduce an acceptor level close to the conduction band of ZnO, and the GL has conventionally been attributed to transitions involving an excited state which localizes holes on neighboring oxygen atoms. To date, a theoretical description of the optical properties of such deep centers has been difficult to achieve due to the limitations of functionals in the density functional theory. Here, we employ a screened hybrid density functional to calculate the properties of Cu in ZnO. In agreement with the experiment, we find that CuZn features an acceptor level near the conduction band of ZnO. However, we find that CuZn also gives rise to a deep donor level 0.46 eV above the valence band of ZnO; the calculated optical transitions involving this state agree well with the GL observed in ZnO:Cu.

Authors:
 [1]; ORCiD logo [2];  [3]; ORCiD logo [4]
  1. Naval Research Lab. (NRL), Washington, DC (United States)
  2. Center for Physical Sciences and Technology, Vilnius (Lithuania)
  3. Univ. of Delaware, Newark, DE (United States)
  4. Univ. of California, Santa Barbara, CA (United States)
Publication Date:
Research Org.:
Univ. of California, Santa Barbara, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1473864
Alternate Identifier(s):
OSTI ID: 1372412
Grant/Contract Number:  
SC0010689
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 111; Journal Issue: 4; Journal ID: ISSN 0003-6951
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Lyons, J. L., Alkauskas, A., Janotti, A., and Van de Walle, C. G.. Deep donor state of the copper acceptor as a source of green luminescence in ZnO. United States: N. p., 2017. Web. doi:10.1063/1.4995404.
Lyons, J. L., Alkauskas, A., Janotti, A., & Van de Walle, C. G.. Deep donor state of the copper acceptor as a source of green luminescence in ZnO. United States. doi:10.1063/1.4995404.
Lyons, J. L., Alkauskas, A., Janotti, A., and Van de Walle, C. G.. Mon . "Deep donor state of the copper acceptor as a source of green luminescence in ZnO". United States. doi:10.1063/1.4995404. https://www.osti.gov/servlets/purl/1473864.
@article{osti_1473864,
title = {Deep donor state of the copper acceptor as a source of green luminescence in ZnO},
author = {Lyons, J. L. and Alkauskas, A. and Janotti, A. and Van de Walle, C. G.},
abstractNote = {Copper impurities have long been linked with green luminescence (GL) in ZnO. Copper is known to introduce an acceptor level close to the conduction band of ZnO, and the GL has conventionally been attributed to transitions involving an excited state which localizes holes on neighboring oxygen atoms. To date, a theoretical description of the optical properties of such deep centers has been difficult to achieve due to the limitations of functionals in the density functional theory. Here, we employ a screened hybrid density functional to calculate the properties of Cu in ZnO. In agreement with the experiment, we find that CuZn features an acceptor level near the conduction band of ZnO. However, we find that CuZn also gives rise to a deep donor level 0.46 eV above the valence band of ZnO; the calculated optical transitions involving this state agree well with the GL observed in ZnO:Cu.},
doi = {10.1063/1.4995404},
journal = {Applied Physics Letters},
number = 4,
volume = 111,
place = {United States},
year = {Mon Jul 24 00:00:00 EDT 2017},
month = {Mon Jul 24 00:00:00 EDT 2017}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Projector augmented-wave method
journal, December 1994


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965